! Pwscf input file created with ciftopw.py ! Compound: Ca2As2O7 &control calculation = 'bands' prefix = 'Ca2As2O7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.0266968820747149 celldm(2) = 1.0000000000000000 celldm(3) = 0.8380351963090614 celldm(4) = 0.1183720701908780 celldm(5) = 0.1183720701908780 celldm(6) = -0.2701139930612921 nat = 11 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 324.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 302 0.00000000 0.00000000 0.00000000 1.0 0.01093515 0.01093515 0.00108477 1.0 0.02187030 0.02187030 0.00216953 1.0 0.03280545 0.03280545 0.00325430 1.0 0.04374061 0.04374061 0.00433907 1.0 0.05467576 0.05467576 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